5-[(4,5-dimethylimidazol-1-yl)methyl]-2-fluorobenzenecarbothioamide

C13H14FN3S — CID 114012086

IUPAC5-[(4,5-dimethylimidazol-1-yl)methyl]-2-fluorobenzenecarbothioamide
SMILESCc1ncn(Cc2ccc(F)c(C(N)=S)c2)c1C
InChIInChI=1S/C13H14FN3S/c1-8-9(2)17(7-16-8)6-10-3-4-12(14)11(5-10)13(15)18/h3-5,7H,6H2,1-2H3,(H2,15,18)
InChIKeyYOCNMDGHTZESCY-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.32
Rot. Bonds3

About 5-[(4,5-dimethylimidazol-1-yl)methyl]-2-fluorobenzenecarbothioamide

5-[(4,5-dimethylimidazol-1-yl)methyl]-2-fluorobenzenecarbothioamide (PubChem CID 114012086) has the molecular formula C13H14FN3S and a molecular weight of 263.34 g/mol. Its IUPAC name is 5-[(4,5-dimethylimidazol-1-yl)methyl]-2-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name5-[(4,5-dimethylimidazol-1-yl)methyl]-2-fluorobenzenecarbothioamide
PubChem CID114012086
Molecular FormulaC13H14FN3S
Molecular Weight263.34 g/mol
Exact Mass263.09
IUPAC Name5-[(4,5-dimethylimidazol-1-yl)methyl]-2-fluorobenzenecarbothioamide
SMILESCc1ncn(Cc2ccc(F)c(C(N)=S)c2)c1C
InChIInChI=1S/C13H14FN3S/c1-8-9(2)17(7-16-8)6-10-3-4-12(14)11(5-10)13(15)18/h3-5,7H,6H2,1-2H3,(H2,15,18)
InChIKeyYOCNMDGHTZESCY-UHFFFAOYSA-N
XLogP2.32
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[(4,5-dimethylimidazol-1-yl)methyl]-2-fluorobenzoic acid
CID 107880972
3-[(4,5-dimethylimidazol-1-yl)methyl]-4-fluorobenzenecarbothioamide
CID 62351267
3-[(4,5-dimethylimidazol-1-yl)methyl]benzenecarbothioamide
CID 62351814
5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107879650
5-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107879671
2-fluoro-5-[(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)methyl]benzenecarbothioamide
CID 107879722
4-[(4,5-dimethylimidazol-1-yl)methyl]phenol
CID 116621780
1-[(3-chlorophenyl)methyl]-4,5-dimethylimidazole
CID 115624826
[3-[(4,5-dimethylimidazol-1-yl)methyl]phenyl]methanamine
CID 62350541
1-[3-[(4,5-dimethylimidazol-1-yl)methyl]-4-fluorophenyl]-N-methylmethanamine
CID 107456554
2-fluoro-5-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 107879532
4-[(4,5-dimethylimidazol-1-yl)methyl]pyridine-2-carboximidamide
CID 63882416

Frequently Asked Questions

What is the IUPAC name of 5-[(4,5-dimethylimidazol-1-yl)methyl]-2-fluorobenzenecarbothioamide?
The IUPAC name of 5-[(4,5-dimethylimidazol-1-yl)methyl]-2-fluorobenzenecarbothioamide (CID 114012086) is 5-[(4,5-dimethylimidazol-1-yl)methyl]-2-fluorobenzenecarbothioamide.
What is the SMILES notation for 5-[(4,5-dimethylimidazol-1-yl)methyl]-2-fluorobenzenecarbothioamide?
The canonical SMILES for 5-[(4,5-dimethylimidazol-1-yl)methyl]-2-fluorobenzenecarbothioamide is Cc1ncn(Cc2ccc(F)c(C(N)=S)c2)c1C.
What is the InChIKey of 5-[(4,5-dimethylimidazol-1-yl)methyl]-2-fluorobenzenecarbothioamide?
The InChIKey is YOCNMDGHTZESCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3S/c1-8-9(2)17(7-16-8)6-10-3-4-12(14)11(5-10)13(15)18/h3-5,7H,6H2,1-2H3,(H2,15,18).
What are the key properties of 5-[(4,5-dimethylimidazol-1-yl)methyl]-2-fluorobenzenecarbothioamide?
5-[(4,5-dimethylimidazol-1-yl)methyl]-2-fluorobenzenecarbothioamide has a molecular weight of 263.34 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,5-dimethylimidazol-1-yl)methyl]-2-fluorobenzenecarbothioamide is sourced from PubChem (CID 114012086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).